ACCESSION: MSBNK-Athens_Univ-AU286801
RECORD_TITLE: 3-Iodopropynyl butylcarbamate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2868

CH$NAME: 3-Iodopropynyl butylcarbamate
CH$NAME: 3-Iodo-2-propynyl butylcarbamate
CH$NAME: 3-iodoprop-2-ynyl N-butylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₂INO₂
CH$EXACT_MASS: 280.9912766
CH$SMILES: CCCCNC(=O)OCC#CI
CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
CH$LINK: CAS 55406-53-6
CH$LINK: CHEBI 83279
CH$LINK: PUBCHEM CID:62097
CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 55933
CH$LINK: COMPTOX DTXSID0028038

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.047 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 281.9978
MS$FOCUSED_ION: PRECURSOR_M/Z 281.9986
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0930000000-e25b6a22f9edd19e35d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  155.0934 C8H13NO2+ 1 155.0941 -4.35
  164.9182 C3H2I+ 1 164.9196 -8.55
  165.9213 C2[13]CH2I+ 1 165.9235 -12.91
  181.9453 C3H5IN+ 1 181.9461 -4.39
  182.9288 C3H4IO+ 1 182.9301 -7.12
  195.9582 C4H7IN+ 1 195.9618 -18.24
  220.9311 C5H4INO+ 1 220.9332 -9.43
  238.0087 C7H13IN+ 1 238.0087 -0.07
  281.9979 C8H13INO2+ 1 281.9986 -2.21
  282.9996 C7[13]CH13INO2+ 1 283.0025 -10
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  155.0934 1840 26
  164.9182 68540 999
  165.9213 2096 30
  181.9453 564 8
  182.9288 1224 17
  195.9582 560 8
  220.9311 368 5
  238.0087 1512 22
  281.9979 26940 392
  282.9996 2672 38
//